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Adsorption of SF6 Decomposed Species on Ti3C2O2 and Ti3C2F2 with Point Defects by DFT Study
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-06-04 , DOI: 10.1002/adts.202100074
Lingyan Kong 1 , Xiongyi Liang 1 , Xiangxuan Deng 1 , Chen Guo 1 , Chi‐Man Lawrence Wu 1
Affiliation  

The high specific surface area and electrical conductivity of new 2D metal carbide MXenes make them become a suitable candidate as sensor platform of the gas sensor. Herein, density functional theory (DFT) is implemented to investigate the adsorption of the SF6 decomposed gases (SOF2, SO2, and H2S) on Ti3C2O2, Ti3C2F2, and Ti3C2(OH)2. Modification of the surface of Ti3C2O2 and Ti3C2F2 by O and F point vacancy, respectively, is then performed to improve the adsorption performance. The band structure, charge density differences, electron localization function (ELF), and projected density of states (PDOS) are investigated to study the adsorption mechanism. The results indicate that as compared with the weak adsorption on pristine Ti3C2O2 and Ti3C2F2, the SOF2, SO2, and H2S gas molecules tend to be chemisorbed on Ti3C2O2 and Ti3C2F2 with point vacancy with high adsorption energies. Furthermore, the study of electronic properties suggests that all adsorption systems show high electronic conductivity and the exposed Ti atoms by point defect mainly contribute to the formation of ionic bond with high adsorption energy. Thus, the present results show that Ti3C2O2 and Ti3C2F2 with point vacancy are feasible novel sensing materials to detect SF6 decomposed species with high sensitivity and low electronic noise. The sensitive detection capability of SO2 is particularly noticeable.

中文翻译:

通过 DFT 研究在具有点缺陷的 Ti3C2O2 和 Ti3C2F2 上吸附 SF6 分解物

新型 2D 金属碳化物 MXenes 的高比表面积和导电性使其成为气体传感器传感器平台的合适候选者。在此,密度泛函理论 (DFT) 用于研究 SF 6分解气体(SOF 2、SO 2和 H 2 S)在 Ti 3 C 2 O 2、Ti 3 C 2 F 2和 Ti 3 上的吸附C 2 (OH) 2。Ti 3 C 2 O 2和Ti 3 C 2表面改性然后分别通过O和F点空位进行F 2以提高吸附性能。研究了能带结构、电荷密度差异、电子局域化函数 (ELF) 和投影态密度 (PDOS) 以研究吸附机制。结果表明,与在原始Ti 3 C 2 O 2和Ti 3 C 2 F 2上的弱吸附相比,SOF 2、SO 2和H 2 S气体分子更倾向于化学吸附在Ti 3 C 2 O 2 上。和 Ti 3 C 2 F2具有高吸附能的点空位。此外,对电子性质的研究表明,所有吸附系统都显示出高电子电导率,并且点缺陷暴露的 Ti 原子主要有助于形成具有高吸附能的离子键。因此,目前的结果表明,具有点空位的Ti 3 C 2 O 2和Ti 3 C 2 F 2是一种可行的新型传感材料,可以高灵敏度和低电子噪声检测SF 6分解物种。SO 2的灵敏检测能力尤为显着。
更新日期:2021-07-14
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